A first-principles study of B2 NiAl alloyed with rare earth element Pr, Pm, Sm, and Eu |
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| Authors: | He Jun-Qi Wang You Yan Mu-Fu Pan Zhao-Yi Guo Li-Xin |
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| Institution: | School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001, China |
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| Abstract: | The structural, elastic, and electronic properties of NiAl alloyed with rare earth elements Pr, Pm, Sm, and Eu are investigated by using density functional theory (DFT). The study suggests that Pr, Pm, Sm, and Eu are all tend to be substituted for Al site. Ni8Al7Pm possesses the largest ductility. Only the hardness and ductility of Ni8Al7Eu are enhanced simultaneously. The covalency strength of Ni-Al bond in Ni8Al7Pm is higher than that in Ni8Al7Eu. The covalency strength of Al-Al bond and that of Ni-Ni bond in Ni8Al7Eu are higher than that in Ni8Al7Pm. Ni-Pm bond and Ni-Eu bond are covalent, and the covalency strength of Ni-Pm bond is greater. Al-Pm bond and Al-Eu bond show great covalency strength and ionicity, respectively. |
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| Keywords: | first-principles intermetallics rare earth element electronic structure |
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